Molecular Visualization
The understanding of biochemical processes requires the study of structure and dynamics of biomolecules of varying size. In these investigations vast amounts of data are generated both in experiments and in numerical simulations. An interplay between chemical classification, mathematical data reduction and graphical data representation is necessary to aid in uncovering the essential structure of biomolecular processes and making them understandable to the human observer. The aim of this project is to develop a software environment which integrates molecular dynamics simulation, visualization, and analysis.
Publikationen
2023
2016
2008
2007
2006
2005
2003
2002
2001
2023 |
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Anna Sterzik, Nils Lichtenberg, Michael Krone, Daniel Baum, Douglas W. Cunningham, Kai Lawonn | Enhancing molecular visualization: Perceptual evaluation of line variables with application to uncertainty visualization | Computers & Graphics, Vol.114, pp. 401-413, 2023 |
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2016 |
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Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, Axel Schild | ORBKIT – A modular Python toolbox for cross-platform post-processing of quantum chemical wavefunction data | Journal of Computational Chemistry, 37(16), pp. 1511-1520, 2016 |
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2008 |
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Johannes Schmidt-Ehrenberg | Analysis and Visualization of Molecular Conformations | Doctoral thesis, Freie Universität Berlin, Fachbereich Mathematik und Informatik (P. Deuflhard), Der Andere Verlag, Tönning, 2008 |
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2007 |
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Daniel Baum | A Point-Based Algorithm for Multiple 3D Surface Alignment of Drug-Sized Molecules | Doctoral thesis, Freie Universität Berlin, Peter Deuflhard, Joachim Selbig (Advisors), 2007 |
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2006 |
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Daniel Baum, Hans-Christian Hege | A Point-matching based algorithm for 3D surface alignment of drug-sized molecules | Computational Life Sciences II, Second International Symposium, CompLife 2006, Cambridge (UK), Sept. 2006, pp. 183-193, Vol.4216, Lecture Notes in Bioinformatics, 2006 |
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Illia Horenko, Johannes Schmidt-Ehrenberg, Christof Schütte | Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models | Computational Life Sciences II, Vol.4216, pp. 98-115, Springer, 2006 |
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2005 |
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Daniel Baum | Multiple semi-flexible 3D superposition of drug-sized molecules | Computational Life Sciences: First International Symposium, CompLife 2005, pp. 198-207, Vol.3695, Lecture Notes on Computer Science, 2005 (preprint available as ) |
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2003 |
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Andreas May, Steffen Eisenhardt, Johannes Schmidt-Ehrenberg, Frank Cordes | Rigid body docking for Virtual Screening | ZIB-Report 03-47 |
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2002 |
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Frank Cordes, Marcus Weber, Johannes Schmidt-Ehrenberg | Metastable Conformations via successive Perron-Cluster Cluster Analysis of dihedrals | ZIB-Report 02-40 |
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Johannes Schmidt-Ehrenberg, Daniel Baum, Hans-Christian Hege | Visualizing Dynamic Molecular Conformations | Proceedings of IEEE Visualization 2002, Robert J. Moorhead, Markus Gross, Kenneth I. Joy (Eds.), pp. 235-242, 2002 |
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2001 |
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Johannes Schmidt-Ehrenberg, Daniel Baum, Hans-Christian Hege | Visually stunning - Molecular conformations | The Biochemist, 23(5), pp. 22-26, 2001 |
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